(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid

C39H65N5O10 — CID 70293444

About (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 70293444) has the molecular formula C39H65N5O10 and a molecular weight of 763.97 g/mol. Its IUPAC name is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 70293444
• Molecular Formula: C39H65N5O10
• Molecular Weight: 763.97 g/mol
• Exact Mass: 763.47
• IUPAC Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid
• SMILES: CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc2ncn(C(=O)OC(C)(C)C)c2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H65N5O10/c1-8-9-10-11-12-13-14-15-16-17-18-20-27(23-32(40)45)52-35(49)28(21-19-22-33(46)47)42-34(48)30-24-29-31(25-43(30)36(50)53-38(2,3)4)44(26-41-29)37(51)54-39(5,6)7/h26-28,30H,8-25H2,1-7H3,(H2,40,45)(H,42,48)(H,46,47)/t27-,28-,30-/m0/s1
• InChIKey: LQHCDIQAYZWKPX-XEVVZDEMSA-N
• XLogP: 6.56
• TPSA: 209.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.97
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid (CID 70293444) is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc2ncn(C(=O)OC(C)(C)C)c2CN1C(=O)OC(C)(C)C.

What is the InChIKey of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid?

The InChIKey is LQHCDIQAYZWKPX-XEVVZDEMSA-N. The full InChI is InChI=1S/C39H65N5O10/c1-8-9-10-11-12-13-14-15-16-17-18-20-27(23-32(40)45)52-35(49)28(21-19-22-33(46)47)42-34(48)30-24-29-31(25-43(30)36(50)53-38(2,3)4)44(26-41-29)37(51)54-39(5,6)7/h26-28,30H,8-25H2,1-7H3,(H2,40,45)(H,42,48)(H,46,47)/t27-,28-,30-/m0/s1.

What are the key properties of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid?

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 763.97 g/mol, XLogP of 6.56, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 70293444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).